Er5Ru2C7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295459 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Er5Ru2C7

MP-ID

mp-3295459

Elements

Sites

Density

9.7138

g/cm³

Volume

191.89

Å³

Cell a

8.0692

Cell b

8.0692

Cell c

3.4672

α Angle

90.00

β Angle

90.00

γ Angle

121.79

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.56	7.0503	2.4	(1,-1,0,0)
12.91	6.8587	9.2	(1,0,-1,0)
22.04	4.0326	5.2	(2,-1,-1,0)
22.65	3.9249	6.3	(1,1,-2,0)
25.26	3.5252	13.1	(2,-2,0,0)
25.69	3.4672	7.5	(0,0,0,1)
28.85	3.0943	30.2	(1,0,-1,1)
33.77	2.6541	20.4	(3,-2,-1,0)
34.10	2.6291	2.6	(2,-1,-1,1)
34.19	2.6227	75.0	(3,-1,-2,0)
34.52	2.5985	89.9	(1,1,-2,1)
34.87	2.5727	33.6	(2,1,-3,0)
36.34	2.4719	100.0	(2,-2,0,1)
38.30	2.3501	3.5	(3,-3,0,0)
39.41	2.2862	8.9	(3,0,-3,0)
42.91	2.1075	7.6	(3,-2,-1,1)
43.25	2.0917	9.2	(3,-1,-2,1)
43.82	2.0661	1.4	(2,1,-3,1)
46.26	1.9625	13.3	(2,2,-4,0)
46.55	1.9512	1.8	(4,-3,-1,0)
47.65	1.9087	16.4	(3,0,-3,1)
51.87	1.7626	11.3	(4,-4,0,0)
52.50	1.7430	2.5	(2,-4,2,1)
52.50	1.7430	2.5	(4,-2,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.49298

eV/atom

Energy/atom

-21.21490

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2149

eV/atom

Volume/atom

13.71

Å³

c/a Ratio

0.4297

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9923

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2498

J/mol·K

Ω Parameter

3.6847

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.528%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6018

smaller = more stable mixing

VEC

7.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.554

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9032

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295459

Reference Citation

The crystal structure and related material properties of Er5Ru2C7 were obtained from the Materials Project database (MP-ID: mp-3295459, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Er5Ru2C7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06920918
_cell_length_b   8.06920986
_cell_length_c   3.46721202
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.79030467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Ru2C7
_chemical_formula_sum   'Er5 Ru2 C7'
_cell_volume   191.88986455
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Er  Er0  1  0.50000000  0.50000000  0.00000000  1.0
  Er  Er1  1  0.07700168  0.33907842  0.50000000  1.0
  Er  Er2  1  0.92299832  0.66092158  0.50000000  1.0
  Er  Er3  1  0.66092158  0.92299832  0.50000000  1.0
  Er  Er4  1  0.33907842  0.07700168  0.50000000  1.0
  Ru  Ru5  1  0.71330629  0.28669371  0.00000000  1.0
  Ru  Ru6  1  0.28669371  0.71330629  0.00000000  1.0
  C  C7  1  0.62792543  0.37207457  0.50000000  1.0
  C  C8  1  0.37207457  0.62792543  0.50000000  1.0
  C  C9  1  0.00000000  0.00000000  0.00000000  1.0
  C  C10  1  0.17223013  0.17223013  0.00000000  1.0
  C  C11  1  0.82776987  0.82776987  0.00000000  1.0
  C  C12  1  0.00000000  0.50000000  0.00000000  1.0
  C  C13  1  0.50000000  0.00000000  0.00000000  1.0

Get direct link